GENERAL INFO

Title: 000072417
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45882
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 14 Cl 1 N 3 O 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1392.46879318 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4751 2.9627 1.2354 3.5326

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7576 -154.3570 -144.0625 -0.4224 -2.1101 -11.9067

JOB |

Energies

Energy Value Units
SCF Done: -1392.46871966 Eh
Zero-point correction 0.277033 Eh
Thermal correction to Energy 0.297049 Eh
Thermal correction to Enthalpy 0.297993 Eh
Thermal correction to Gibbs Free Energy 0.224047 Eh
Sum of electronic and zero-point Energies -1392.191687 Eh
Sum of electronic and thermal Energies -1392.171671 Eh
Sum of electronic and thermal Enthalpies -1392.170726 Eh
Sum of electronic and thermal Free Energies -1392.244673 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3063 3.1209 1.0154 3.5323

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5317 -157.2666 -142.6030 2.2305 -1.5327 -11.6814

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